N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

C17H20F5N3O2S — CID 144874330

IUPACN-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NC(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H20F5N3O2S/c1-10-23-13(9-14(26)24-10)16(27)25-15(17(2,3)4)11-5-7-12(8-6-11)28(18,19,20,21)22/h5-9,15H,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyJYBMKKROOKUFCX-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.25
Rot. Bonds4

About N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 144874330) has the molecular formula C17H20F5N3O2S and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID144874330
Molecular FormulaC17H20F5N3O2S
Molecular Weight425.42 g/mol
Exact Mass425.12
IUPAC NameN-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NC(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H20F5N3O2S/c1-10-23-13(9-14(26)24-10)16(27)25-15(17(2,3)4)11-5-7-12(8-6-11)28(18,19,20,21)22/h5-9,15H,1-4H3,(H,25,27)(H,23,24,26)
InChIKeyJYBMKKROOKUFCX-UHFFFAOYSA-N
XLogP5.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 144874330) is N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is Cc1nc(C(=O)NC(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is JYBMKKROOKUFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5N3O2S/c1-10-23-13(9-14(26)24-10)16(27)25-15(17(2,3)4)11-5-7-12(8-6-11)28(18,19,20,21)22/h5-9,15H,1-4H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 144874330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).